MMsINC Database Search


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MMsINC code: MMs02916202

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(N(CC)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O/c1-4-23(5-2)21(24)18-14-20(16-10-8-9-15(3)13-16)22-19-12-7-6-11-17(18)19/h6-14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3471 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.53708	SlogP: 4.69222	Reactive groups: 0

Topological Properties
Globularity: 0.0878086	Sterimol/B1: 2.29996	Sterimol/B2: 4.58625	Sterimol/B3: 5.93053
Sterimol/B4: 7.92098	Sterimol/L: 15.2277

Surface and Volume Properties
Accessible surface: 592.098	Positive charged surface: 353.83	Negative charged surface: 230.31	Volume: 331
Hydrophobic surface: 510.49	Hydrophilic surface: 81.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.